Add CP2K support for dpgen2 #190
Conversation
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #190 +/- ##
==========================================
+ Coverage 84.63% 87.69% +3.06%
==========================================
Files 94 85 -9
Lines 5140 4322 -818
==========================================
- Hits 4350 3790 -560
+ Misses 790 532 -258 ☔ View full report in Codecov by Sentry. |
There was a problem hiding this comment.
I would recommend supporting the fp method cp2k in fpop and wrap the operators like what @zjgemi does for abacus
|
It seems that only the three elements C, N, and H and the corresponding pseudopotentials are considered in the code, and once there are other elements in the system, the code may be incorrect. |
No, it is just a default dict as placeholder. This PR would be soon refactored. |
WalkthroughWalkthroughThe changes introduce functionalities for integrating CP2K, a computational chemistry software package, into the Changes
Recent Review DetailsConfiguration used: CodeRabbit UI Files selected for processing (9)
Files skipped from review due to trivial changes (4)
Additional Context UsedRuff (31)
Additional comments not posted (5)
Thank you for using CodeRabbit. We offer it for free to the OSS community and would appreciate your support in helping us grow. If you find it useful, would you consider giving us a shout-out on your favorite social media? TipsChatThere are 3 ways to chat with CodeRabbit:
Note: Be mindful of the bot's finite context window. It's strongly recommended to break down tasks such as reading entire modules into smaller chunks. For a focused discussion, use review comments to chat about specific files and their changes, instead of using the PR comments. CodeRabbit Commands (invoked as PR comments)
Additionally, you can add CodeRabbit Configration File (
|
![coderabbitai[bot]](https://avatars.githubusercontent.com/in/347564?s=60&v=4){kind=small}
| import glob | ||
| import json | ||
| import os | ||
| import shutil | ||
| import sys | ||
| import textwrap |
There was a problem hiding this comment.
Consider removing unused imports to clean up the code.
- import glob
- import json
- import os
- import shutil
- import sys
- import textwrap
- import numpy as np
- from .context import dpgen2Committable suggestion
‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.
| import glob | |
| import json | |
| import os | |
| import shutil | |
| import sys | |
| import textwrap |
| Dict, | ||
| List, | ||
| Optional, | ||
| Set, | ||
| Tuple, | ||
| Union, | ||
| ) | ||
|
|
||
| import dpdata | ||
| import numpy as np | ||
| from dargs import ( | ||
| Argument, | ||
| ArgumentEncoder, | ||
| Variant, | ||
| dargs, | ||
| ) | ||
| from dflow.python import ( | ||
| OP, | ||
| OPIO, | ||
| Artifact, | ||
| BigParameter, | ||
| FatalError, | ||
| OPIOSign, | ||
| TransientError, | ||
| ) |
There was a problem hiding this comment.
Consider removing unused imports to clean up the code.
- from typing import Dict, Optional, Set, Union
- import numpy as np
- from dargs import ArgumentEncoder, Variant, dargs
- from dflow.python import OP, OPIO, Artifact, BigParameter, FatalError, OPIOSignCommittable suggestion
‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.
| Dict, | |
| List, | |
| Optional, | |
| Set, | |
| Tuple, | |
| Union, | |
| ) | |
| import dpdata | |
| import numpy as np | |
| from dargs import ( | |
| Argument, | |
| ArgumentEncoder, | |
| Variant, | |
| dargs, | |
| ) | |
| from dflow.python import ( | |
| OP, | |
| OPIO, | |
| Artifact, | |
| BigParameter, | |
| FatalError, | |
| OPIOSign, | |
| TransientError, | |
| ) | |
| from typing import List, Tuple | |
| import dpdata | |
| from dargs import Argument | |
| from dflow.python import TransientError |
| Path, | ||
| ) | ||
| from typing import ( | ||
| Dict, | ||
| List, | ||
| Optional, | ||
| Set, | ||
| Tuple, | ||
| Union, | ||
| ) | ||
|
|
||
| import dpdata | ||
| import numpy as np | ||
| from dargs import ( | ||
| Argument, | ||
| ArgumentEncoder, | ||
| Variant, | ||
| dargs, | ||
| ) |
There was a problem hiding this comment.
Consider removing unused imports to clean up the code.
- from typing import List, Set, Tuple, Union
- from dargs import ArgumentEncoder, Variant, dargsCommittable suggestion
‼️ IMPORTANT
Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation.
| Path, | |
| ) | |
| from typing import ( | |
| Dict, | |
| List, | |
| Optional, | |
| Set, | |
| Tuple, | |
| Union, | |
| ) | |
| import dpdata | |
| import numpy as np | |
| from dargs import ( | |
| Argument, | |
| ArgumentEncoder, | |
| Variant, | |
| dargs, | |
| ) | |
| Path, | |
| ) | |
| from typing import ( | |
| Dict, | |
| Optional, | |
| ) | |
| import dpdata | |
| import numpy as np | |
| from dargs import ( | |
| Argument, | |
| ) |
|
Hi @Cloudac7 : Could you please provide the following example files: An example of the CP2K inp file. These example files would be incredibly helpful for us to quickly get started and verify the new functionality. Thank you very much! |
As described in #180 , dpgen2 did not support CP2K.
This PR add
RunCp2kand is tested to be OK to generate fp tasks.Thus solved #180.
Summary by CodeRabbit
New Features
Bug Fixes
Documentation
Refactor
Style
Tests
Cp2kInputsandRunCp2kclasses.Chores
Revert